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BDBM50594895

E3L062232
Internal ID: BDB062232
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062232/BDB062232.sdf
Basic Properties
Compound ID
E3L062232
Internal ID
BDB062232
Molecular formula
C19H19FN4O
Molecular weight
338.386000
Exact mass
338.154289
XLogP
2.6726
TPSA
72.9400
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
WKTMMORAVFTJMW-IBGZPJMESA-N
SMILES
NC(=O)c1cccc2cn(-c3ccc([C@]4(F)CCCNC4)cc3)nc12
Aliases
BDBM50594895 (preferred) 2-[4-[(3R)-3-fluoropiperidin-3-yl]phenyl]indazole-7-carboxamide (source_name) BDBM50594895 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50594895 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594895 Open - 10.7270/Q2XK8KKJ PMID: 35051747
PubChem CID146556835 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2cn(-c3ccc([C@]4(F)CCCNC4)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062232/BDB062232.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062232/BDB062232.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062232/BDB062232.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062232/BDB062232.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062232/BDB062232.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50594895 IC50 <100 nM High DOI: 10.7270/Q2XK8KKJ
PMID: 35051747 		1